383 citations · 395 across the 4 of their papers we have counts for
4 papers
Graph Data Modeling: Molecules, Proteins, & Chemical Processes
José Manuel Barraza-Chavez, Rana A. Barghout, Ricardo Almada-Monter +3
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and struct…
On scientific understanding with artificial intelligence
Mario Krenn, Robert Pollice, Si Yue Guo +9
Imagine an oracle that correctly predicts the outcome of every particle physics experiment, the products of every chemical reaction, or the function of every protein. Such an oracl…
Extreme antagonism arising from gene-environment interactions
Thomas P. Wytock, Manjing Zhan, Adrian Jinich +3
Antagonistic interactions in biological systems, which occur when one perturbation blunts the effect of another, are typically interpreted as evidence that the two perturbations im…
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to The Discovery of Organic Flow Battery Electrolytes
Sung-Jin Kim, Adrián Jinich, Alán Aspuru-Guzik
We propose a multiple descriptor multiple kernel (MultiDK) method for efficient molecular discovery using machine learning. We show that the MultiDK method improves both the speed…